N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C26H39N7O3 — CID 23787516

IUPACN-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESO=C(NCCOCCOCCNc1nc(NC2CCCC2)nc(NC2CCCC2)n1)c1ccccc1
InChIInChI=1S/C26H39N7O3/c34-23(20-8-2-1-3-9-20)27-14-16-35-18-19-36-17-15-28-24-31-25(29-21-10-4-5-11-21)33-26(32-24)30-22-12-6-7-13-22/h1-3,8-9,21-22H,4-7,10-19H2,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyILSQCQNAWAMHPB-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.46
Rot. Bonds15

About N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23787516) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
PubChem CID23787516
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC NameN-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESO=C(NCCOCCOCCNc1nc(NC2CCCC2)nc(NC2CCCC2)n1)c1ccccc1
InChIInChI=1S/C26H39N7O3/c34-23(20-8-2-1-3-9-20)27-14-16-35-18-19-36-17-15-28-24-31-25(29-21-10-4-5-11-21)33-26(32-24)30-22-12-6-7-13-22/h1-3,8-9,21-22H,4-7,10-19H2,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyILSQCQNAWAMHPB-UHFFFAOYSA-N
XLogP3.46
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23787516) is N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NC2CCCC2)nc(NC2CCCC2)n1)c1ccccc1.
What is the InChIKey of N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is ILSQCQNAWAMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3/c34-23(20-8-2-1-3-9-20)27-14-16-35-18-19-36-17-15-28-24-31-25(29-21-10-4-5-11-21)33-26(32-24)30-22-12-6-7-13-22/h1-3,8-9,21-22H,4-7,10-19H2,(H,27,34)(H3,28,29,30,31,32,33).
What are the key properties of N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 3.46, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23787516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).